DFT calculations of amine-imine tautomerism in some pyrimidine derivatives and their 1:1 and 1:2 complexes with water

International Journal of Quantum Chemistry

Volumn 111, Issue 15, 2011, Pages 3993-4010

  Hasanein, Ahmed A ^a,b   Senior, Samir A ^a,c  

^a Alexandria University Faculty Of Science   (Egypt)

^b BEIRUT ARAB UNIVERSITY   (Lebanon)

^c KING ABDULAZIZ UNIVERSITY   (Saudi Arabia)

Author keywords

Amine Imine Tautomerism; B3LYP 6 31++G; calculations; DFT calculations; H bonding; pyrimidine derivatives

Indexed keywords

AMINE-IMINE TAUTOMERISM; B3LYP/6-31++G; DFT CALCULATIONS; H-BONDING; PYRIMIDINE DERIVATIVES;

AROMATIC COMPOUNDS; CALCULATIONS; ELECTRONIC PROPERTIES; HYDROGEN BONDS;

NITROGEN COMPOUNDS;

EID: 80053575073     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22739     Document Type: Article

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